Title: Experimental and Theoretical Research into Novel Dye-Sensitized Solar Cells ( Fullbright Grant Proposal )
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Title: Experimental and Theoretical Research into Novel Dye-Sensitized Solar Cells ( Fullbright Grant Proposal )
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Language: English
Creator: Albert, Victor V.
Publisher: UF Libraries
Place of Publication: Gainesville, FL
Publication Date: July 2010
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Volume ID: VID00001
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Holding Location: University of Florida
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STATEMENT OF GRANT PURPOSE
Victor V Albert, Canada, Physical Sciences
Experimental and Theoretical Research into Novel Dye-Sensitized Solar Cells

I would like to take time out before graduate school to continue to gain footing on the
forefront of a topic in materials science vital to the world's energy future quantum dot
research. I believe this is a crucial subject that needs to be addressed as quickly as possible
because there are many great ideas for potentially cost-effective devices which can become
viable environmentally-friendly solutions for our growing energy needs. I propose to perform
experimental and theoretical research in dye-sensitized solar cells implementing quantum
dots under the supervision of Professor Greg Scholes at the University of Toronto, Canada.
The unique experimental and theoretical research environment of Prof Scholes group will be an
excellent transition from my past investigations to understand microscopic effects in quantum
dots. I would like to continue efforts to explain and quantify the electron and energy transfer
mechanisms in quantum dot systems by developing new approaches to the calculation of photo-
electronic properties of large systems. In addition, I would like to pursue experimental work in
parallel with theoretical investigation in order to gain a better insight into the cost effectiveness
and sustainability of such systems.

PROBLEM DESCRIPTION: A quantum dot (QD) is a small (100-1000 atoms) and
approximately spherical version of a lattice of metal and nonmetal atoms literally, a scoop of
semiconductor material. QD research has become one of the forefront topics in nanoscience due
to the discovery of various applications, including the implementation of QDs as charge
acceptors in "dye-sensitized" solar cells.[11 A detailed diagram of the process of creating current
in a dye-sensitized solar cell is shown in Fig. 1. In such a cell, a semiconductor (in this case a
QD) is used as a scaffold for attachment of multiple "dye" molecules in order to maximize
effectiveness. The semiconductor material is itself
attached to a transparent electrode. While only one Photon
QD/dye system is shown in Fig. 1, millions of 4 Electron
such systems would be present in a conventional
cell. The entire QD/dye system is immersed in a Electrode
solution of iodide (I) and triiodide (I3-) molecules
(green). Upon impact by a photon from the sun
(0), an electron in the light-sensitive dye absorbs QD.
the photon and becomes excited. The excited .,. i
electron then moves from the dye to the QD (0), '-'-' Dye
from the QD to the positive electrode (0), and
across a load to the counter electrode (). -
Remembering that the dye is at an unstable state
due to the loss of its electron, the dye recovers its
electron by removing an electron from an iodide Fig. 1 A representation ofa dye-sensitized solar cell.
atom (), thereby completing the circuit.
Relatively new solar cell designs implementing QDs (like the one described above) may
be more efficient due to many advantages of QDs over other semiconductors, including a higher
surface-area-to-volume ratio, size-tunable excitation properties, and multiple electron
excitation.[2] However, the aforementioned discovery of electron transfer between a dye and a
QD has been fairly recent.[3] As a result, the QD/dye interface (dark rectangle in Fig. 1) and
mechanisms and processes therein are still active and open areas of research. The specific
questions that I would pursue experimentally and computationally in my research include: 1)






STATEMENT OF GRANT PURPOSE
Victor V Albert, Canada, Physical Sciences
Experimental and Theoretical Research into Novel Dye-Sensitized Solar Cells

What type of bond is formed by the QD atoms and various dyes? 2) What molecule can be used
as the "glue" that binds the dye and QD together? 3) How can one prevent electrons from getting
trapped in the scaffolding instead of flowing through the circuit? 4) How can one organize the
QD/dye scaffolding more efficiently? and 5) Are there any electrons going from the QD back to
the dye, opposing the direction of the current?

EXPERIENCE: Since summer of 2008, I performed computational research at Los Alamos
National Laboratory under Drs. Sergei Tretiak and Svetlana Kilina. There I have gained
extensive experience studying the binding geometries and energies between multiple molecules
and QDs, resulting in two preliminary manuscripts.[4,5] In addition, my research regarding the
structure and photo-electronic properties of the various versions of the Ruthenium dye shown in
Fig. 1 is included in a third manuscript currently in progress.[6]

METHODS: While there is no answer to all of the questions mentioned above at the moment, in
previous research I have revealed evidence that dyes with charged molecules will attach more
effectively to quantum dots, leading to greater electron transfer.[4] I will be implementing
quantum chemistry packages from my own experience, namely density functional theory, along
with a quantum chemical model proposed by Prof Scholes designed to address and model the
charge transfer issues described above.[l] Density functional theory is considered the
conventional method of choice for systems of this size as it models the desired properties of the
system without being computationally inefficient. I will also be learning experimental techniques
such as pump-probe spectroscopy in order to verify and complement the theoretical modeling.

OUTREACH: After judging science fairs at local middle and high schools for the past two
years, I have realized that scientific outreach is crucial to the development of beneficial
applications. While in Canada, I am going to participate in the local community by showcasing
demonstrations of solar energy research to local high schools and science fair competitions. I
believe that this type of research shows promise and has the potential to change the way we rely
on our energy resources. It is important to provide the world with sufficient awareness of the
ideas and applications of the field. I will be able to further US-Canada scientific interaction by
sharing ideas that I have learned in Los Alamos and at the University of Florida with Canadian
academia. As I will most likely apply for graduate work in the US after my Fulbright tenure, I
will be able to share ideas I learned from Canadian scientists with my US colleagues. As
someone who has never performed research outside the US, I will greatly benefit by becoming a
more international scientist in a day and age when cross-cultural collaboration is as critical as it
has ever been for the technological and environmental success of human endeavor.

References: (1) B. O'Regan and M. Graetzel, Nature 353, 737 (1991). (2) R. Schaller and V.
Klimov, Phys. Rev. Lett. 92, 186601 (2004). (3) M. Sykora et al. J. Am. Chem. Soc. 128, 9984
(2006). (4) S. Kilina, V. Albert, et al, Electronic structure ofligated CdSe quantum dots: DFT
calculations, Nanoscale (invited paper; in preparation). (5) A. Koposov, V. Albert, et al, CdSe
quantum dots functionalized by Ru(II) complexes: electronic and optical properties of hybrid
systems, (in preparation). (6) E. Badaeva, V. Albert, et al, Electronic and optical response of
functionalizedRu(II) complexes: joint theoretical and experimental study, (in preparation). (7) G.
Scholes, ACS Nano 2, 523 (2008).






PERSONAL STATEMENT
Victor V Albert, Canada, Physical Sciences

I belong to a set of people who want to "know everything." Since this is impossible in
this day and age, for the past seven scientifically conscious years of my life, I have been
narrowing down and trying to find the perfect career for myself. In high school I decided to go
the technical route because I felt more at home in my math and science classes. In my first years
of college, I locked down on academia because of the idealistic influence of physicists Albert
Einstein and Richard Feynman who pledged that understanding the subtle patterns of nature is
divinely akin to "figuring out God's hand." Afterwards, I decided to become a theorist rather
than an experimentalist because I enjoy seeing patterns across various formulas and subjects and
like to think that I am naturally proficient at seeing those patterns. Through various other
decisions, I have "narrowed down" my choices to condensed matter physics and computational
quantum chemistry. These two methods are vital to the understanding of everything from solar
cells to superconductors. While there are is significant overlap, there is unfortunately a rather
large gap between these two subjects which I would like to try to close.

My other reason for attempting to join the ranks of academia has been my mentors here at
the University of Florida, Profs. John R. Sabin and Frank E. Harris. I have performed research
and obtained experience in molecular dynamics and quantum mechanics working at the Quantum
Theory Project. My studies of fullerenes and graphene using molecular dynamics introduced me
to the field of computational physics/chemistry and allowed me to simulate first-hand
microscopic processes such as adhesion, reflection, and resilience.[11 My mentors and I have
taken a more statistical approach toward fullerene collisions with graphene, implementing tens of
thousands of collisions scenarios in order to account for the multiple degrees of freedom
involved.[1-3 My first two years opened my eyes to the computational world and impressed me
with its effectiveness. My current research into exponentially correlated functions for the lithium
atom has allowed me to gain experience in the more abstract aspects of quantum mechanics.[] I
have gained a better understanding of the mathematical principles and computer code that are
"under the hood" of computational chemistry programs, realizing their importance and potential.

America is a country of immigrants, and I am both proud and fortunate to contribute to
that wonderful tradition. I was born in Saint Petersburg, Russia, and moved to the US with my
mother, a Professor of Linguistics at Hertzen University in Saint Petersburg, and my step father,
a PhD nuclear engineer, when I was nine years old. As someone who has practiced cultural
interaction ever since I arrived, I understand the importance of international collaboration and the
potential for new ideas that multi-cultural synergy can bring. While I have been fortunate to
travel to my birthplace almost every summer as a tour guide, student-ambassador, or tourist, I
have not had the opportunity to pursue an international research project. Canada is an excellent
social, cultural, and professional environment for such an endeavor. Engaging in a project in
Canada will augment my scientific and international worldview and offer a unique opportunity
that I would not otherwise be able to pursue.

References: (1) V. Albert, J. Sabin, and F. Harris, Simulations ofX, C ,, Collisions with Graphitic
Films, Int. J. Quantum Chem. 108, 3010 (2008). (2) V. Albert, J. Sabin, and F. Harris, Simulated
Structure and Energetics ofEndohedral Complexes ofNoble Gas Atoms in Buckminsterfullerene, Int.
J. Quantum Chem. 107, 3061 (2007). (3) V. Albert et al, Fragmentation ofFullerenes, Handbook of
Nanophysics (accepted) (4) V. Albert, N. Guevara, J. Sabin, and F. Harris, Exponentially Correlated
Wavefunctions for the Ground State of Lithium, Int. J. Quantum Chem 109, 3791 (2009).




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